UT theoretical chemistry code forum

Hi, I'm a beginner at bader charge analysis.
I tried to use this for the first time and when I type './bader CHGCAR -ref CHGCAR_sum'
I got a lot of 'ERROR: should be no new maxima in edge refinement' this error message.
how can I solve it please give me some help...
I also attach the files that I used
Thank you.

[njs11@clustermaster 20d]$ ./bader CHGCAR -ref CHGCAR_sum

GRID BASED BADER ANALYSIS (Version 0.95a 02/26/16)

OPEN ... CHGCAR
VASP5-STYLE INPUT FILE
DENSITY-GRID: 80 x 160 x 324
CLOSE ... CHGCAR
RUN TIME: 1.14 SECONDS

OPEN ... CHGCAR_sum
VASP5-STYLE INPUT FILE
DENSITY-GRID: 80 x 160 x 324
CLOSE ... CHGCAR_sum
RUN TIME: 1.20 SECONDS

CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************

REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 1827279
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement
ERROR: should be no new maxima in edge refinement

This often indicates a problem with the charge density file. If you attach it, I can try to see what's going wrong.

I thought I attached the file but there wasn't
anyway here's the files
thank you so much

The CHGCAR looks ok but the CHGCAR_sum is not physical -- something is wrong with how it was generated. See the isosurface:

thank you so much
I will have a look the cHGCAR_sum
so do I have to fix the code that make CHGCAR_sum?

I would take a look at the files generated by your DFT code. They must be reasonable for the analysis to work properly.

I have seen this topic pop up a few times now.
(Since I have been looking at this site as I have the same error.)
Indeed, I can see very large neg values in my AECCAR0 file.
Still, I used a standard VASP INCAR performing a SCF w LAECHG =.TRUE. (and doubling my initial
values of NGX, NGY, NGZ, from 126-->252)
I am doing spin polarized calcs, but that shouldn't have any effect, with a 2 dim material with a large vacuum.
Perhaps rapid oscillations in the core wave functions for my PAW_PBE psps is the cause of the problem?
(Mo_sv being recommended for Mo).

I can't see anyway to overcome this.
And I think my calcs are good as I generate elec and phys structure very similar to that seen in the literature.

Any ideas?
tnx,
jb

this might be an appropriate question for the vasp guys.

I am also getting the same problem. But when I tried with "-vac off" flag, it gone well and I am getting vacuum charge zero (0). Is there any effect of vacuum charge on the final charge transfer quantity, in case of adsorbed system?
Thanks.

Any changes due to having a vacuum region should be minor. You can easily verify this.

Thanks a lot Professor. What I have mentioned regarding "-vac off", is it a standard procedure? Because you have mentioned that something wrong with CHGCAR_sum file, if this error pop up "ERROR: should be no new maxima in edge refinement" .
For my case I got:
VACUUM CHARGE: 0.5448
VACUUM VOLUME: 684.9021
NUMBER OF ELECTRONS: 1408.0000
Is it too much vacuum charge?
Would you comment on this situation? Thanks a lot!

Here is the ACF.dat.

I would need to see the charge density files to understand the error. But first, take a look at them in a visualizing program -- many of the problems that people report are related to unphysical charge density files.

I have tried to upload files but it failed. Would you please tell me what is the max size of the uploaded files? Thanks

Make sure they are compressed, and attach them separately. I'll check the limit ... Ok, I think it should be 2GB/file now.

You can also use a dropbox link, or any cloud based storage.